First-principles study on the electronic structure and photocatalytic property of a novel two-dimensional ZrS/InSe heterojunction.

Photocatalytic water cracking technology provides a broad prospect for solving the current energy crisis using solar energy and water resources. In this paper, a two-dimensional ZrS/InSe heterojunction for accelerating the process of hydrogen production from water decomposition was constructed, and its electronic structure and photocatalytic property were studied using first-principles calculation. The results show that the lattice mismatch rate of the heterojunction from monolayer ZrS and monolayer InSe is 2.